Molecule card · MolClass #29198
24783670
24783670: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24783670Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29198
- InChIKey
- PABRTHCETSBUHF-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C(=O)O)(C1C=CC(C1)C3(C(=O)NNC(=O)Cc2ccccc2))
- Standard InChI
- InChI=1S/C18H20N2O4/c1-18(17(23)24)13-8-7-12(10-13)15(18)16(22)20-19-14(21)9-11-5-3-2-4-6-11/h2-8,12-13,15H,9-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]NN[CH]C2CC3C=CC2C3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.655
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24783670